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CHEMSTAR-ZINC00528734

 MMsINC code: MMs01075603
Type: Neutral
Formula: C16H17N6+
SMILES:   [NH2+]=C(Nc1cc2c(nccc2)cc1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C16H16N6/c1-10-8-11(2)20-16(19-10)22-15(17)21-13-5-6-14-12(9-13)4-3-7-18-14/h3-9H,1-2H3,(H3,17,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.354 g/mol  logS: -4.14834  SlogP: 1.28074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222472  Sterimol/B1: 2.1315  Sterimol/B2: 2.68289  Sterimol/B3: 2.79151
  Sterimol/B4: 8.18349  Sterimol/L: 16.9463 
 
 Surface and Volume Properties
  Accessible surface: 544.094  Positive charged surface: 368.848  Negative charged surface: 170.122  Volume: 287.25
  Hydrophobic surface: 403.303  Hydrophilic surface: 140.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01075604
CHEMSTAR-ZINC00528734